Changelog¶

v0.0.1

• Initial release (R. Atwi and M. Bliss)

v0.0.4

• Support for retrieving molecules from pubchem directly and using them in the workflows

• Support for OPLS 2005 ff by running Maestro in the backend

• Option for charge scaling of ionic species when preparing the lammps data file

• Automatic identification of system element types when creating dump files in lammps simulations

• Addition of MDPropTools package for analysis of MD trajectories as dependency